<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Refer to [1], I don't know if your particular Intel 2018.5.274
compiler is causing that error, but you may want to try a
different Intel compiler version or a different compiler (e.g.,
gfortran, or oneAPI [2,3]) if your able to do so.<br>
</p>
<p><br>
</p>
[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html">https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html</a><br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 3/26/2021 12:40 AM, Anupriya Nyayban
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA3WfUgT6ZyedVmNQQpV+77XyK34tWhpoM2-a7CO3ziy2Dcazw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">
<div>Dear Prof. Blaha,</div>
<div><br>
</div>
<div>Previously, I have followed the steps as:</div>
<div>deleted the case.struct file</div>
<div>copied the struct file for +10 as case.struct</div>
<div>x dstart</div>
<div>run_lapw -I -fc 10.0 -p</div>
<div>And, I have got the message as "forrtl: severe (67):
input statement requires too much data, unit 10,
file/case/./case.vector_1" at the first cycle.</div>
<div><br>
</div>
<div>Now, I have created a new case directory and saved the
+10.struct as case.struct. Initialization has been done with
RKmax = 7.0 and Kmesh = 150. The same message could be seen
at the beginning when ""run_lapw -p -fc 10.0" has been
executed. <br>
</div>
<div><br>
</div>
<div>Here, the struct file for +10 is attached below.</div>
<div><br>
</div>
<div><br>
</div>
<div>
<pre style="margin:0em">
</pre>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 25 Mar 2021 at
12:34, Anupriya Nyayban <<a
href="mailto:mamaniphy@gmail.com" moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear Prof. Blaha,</div>
<div><br>
</div>
<div><br>
</div>
<div>Thank you very much for the help!!</div>
<div><br>
</div>
<div>First, I have activated both min and run_lapw in
optimize.job to find the energy of the relaxed one, and
could realize the serious mistake now. <br>
</div>
<div><br>
</div>
<div>Second, yes, the calculation crashes in the first
cycle for +10.</div>
<div><br>
</div>
<div>Third, I have run x dstart, run_lapw -I -fc 10.0 -p
for +10 and found the following message at the first
cycle:</div>
<div> "forrtl: severe (67): input statement requires too
much data, unit 10, file/case/./case.vector_1". <br>
</div>
<div><br>
</div>
<div>May I find the volume optimization with a smaller
RKmax value to avoid the large data error and later I
can have scf with the optimized lattice parameters.
converged RKmax and Kmesh?<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, 24 Mar 2021 at
17:42, Anupriya Nyayban <<a
href="mailto:mamaniphy@gmail.com" target="_blank"
moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear experts and users,</div>
<div><br>
</div>
<div>In addition to the above information, I want to
mention that commands used in optimize.job script
are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and
"run_lapw -p -ec 0.0001". The RKmax and kmesh are
set to 7.0 and 150 respectively. The energy versus
volume graph (fitted to Murnaghan equation of state)
looks very different from the usual. I am not
getting any idea why lapw2 crashes (error in paralle
lapw2 is shown in lapw2.error) for +10% of change in
volume. I need your valuable suggestions to proceed
with the calculation.</div>
<div><br>
</div>
<div> <br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 19 Mar 2021
at 00:39, Anupriya Nyayban <<a
href="mailto:mamaniphy@gmail.com" target="_blank"
moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear experts and users,</div>
<div><br>
</div>
<div>I was calculating the volume optimization in
parallel (with 8 cores) of an orthorhombic 2*2*1
supercell having 80 atoms (in the supercell) in
a HPC (Processor: dual socket 18 core per socket
intel skylake processor, RAM: 96 GB ECC DDR4
2133 MHz RAM in balanced configuration,
Operating system: CentOS-7.3, using
compiler/intel 2018.5.274). The changes in
volume were set to -10, -5, 0, 5, 10 (in %). I
could find error only in lapw2.erro which states
"error in parallel lapw2". The scf calculations
have been completed for the volume changes of
-10, -5, 0, 5%.</div>
<div><br>
</div>
<div>Looking forward for your suggestion. </div>
<div>If you need any additional information please
let me know.</div>
<div><br>
</div>
<div>Thank you in advance.<br>
</div>
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAA3WfUgT6ZyedVmNQQpV+77XyK34tWhpoM2-a7CO3ziy2Dcazw@mail.gmail.com"></blockquote>
</body>
</html>